(5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H29ClN4O4S — CID 98296832

About (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98296832) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98296832
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)NC[C@H]4CCCO4)N3[C@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H29ClN4O4S/c1-17-25(27(35)32-20-8-10-22(36-2)11-9-20)26(18-5-3-6-19(29)13-18)33-21(16-38-28(33)31-17)14-24(34)30-15-23-7-4-12-37-23/h3,5-6,8-11,13,16,23,26H,4,7,12,14-15H2,1-2H3,(H,30,34)(H,32,35)/t23-,26+/m1/s1
• InChIKey: UGOYPKPRQRDMMB-BVAGGSTKSA-N
• XLogP: 5.25
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98296832) is (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)NC[C@H]4CCCO4)N3[C@H]2c2cccc(Cl)c2)cc1.

What is the InChIKey of (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UGOYPKPRQRDMMB-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-17-25(27(35)32-20-8-10-22(36-2)11-9-20)26(18-5-3-6-19(29)13-18)33-21(16-38-28(33)31-17)14-24(34)30-15-23-7-4-12-37-23/h3,5-6,8-11,13,16,23,26H,4,7,12,14-15H2,1-2H3,(H,30,34)(H,32,35)/t23-,26+/m1/s1.

What are the key properties of (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 553.08 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98296832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).